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arabidiol

Properties

Image

Occurences in reactions

MNX_ID

MNXM5062

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

formula

C₃₀H₅₂O₂

charge

mass

444.744

reference

chebi:62417

InChIKey

KCSCTOANDBOIGV-ZFAZNOKVSA-N

InChI

InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1

SMILES

[CH3:1][C:21]([CH3:2])=[CH:11][CH2:9][CH2:12]/[C:22]([CH3:3])=[CH:13]/[CH2:10][CH2:18][C@:30]([CH3:8])([C@@H:25]1[CH2:15][CH2:14][C@@H:24]2[C@@:28]3([CH3:6])[CH2:20][CH2:17][C@H:26]([OH:31])[C:27]([CH3:4])([CH3:5])[C@@H:23]3[CH2:16][CH2:19][C@:29]21[CH3:7])[OH:32]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62417 chebi:62417	arabidiol (13R)-malabarica-17,21-diene-3beta,14-diol (3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol
seed.compound:cpd21071 seedM:cpd21071	Arabidiol (13R, 14R, 17E)-malabarica-17,21-diene-3beta,14-diol (13R,14R,17E)-Malabarica-17,21-diene-3beta,14-diol arabidiol
kegg.compound:C19828 keggC:C19828	Arabidiol (13R,14R,17E)-Malabarica-17,21-diene-3beta,14-diol
metacyc.compound:CPD-10307 metacycM:CPD-10307	arabidiol (13R, 14R, 17E)-malabarica-17,21-diene-3beta,14-diol
keggC:M_C19828 seedM:M_cpd21071	secondary/obsolete/fantasy identifier